作者
Jean-Philip Piquemal, G Andrés Cisneros, Peter Reinhardt, Nohad Gresh, Thomas A Darden
发表日期
2006/3/14
期刊
The Journal of chemical physics
卷号
124
期号
10
出版商
AIP Publishing
简介
Total intermolecular interaction energies are determined with a first version of the Gaussian electrostatic model (GEM-0), a force field based on a density fitting approach using s-type Gaussian functions. The total interaction energy is computed in the spirit of the sum of interacting fragment ab initio (SIBFA) force field by separately evaluating each one of its components: electrostatic (Coulomb), exchange repulsion, polarization, and charge transfer intermolecular interaction energies, in order to reproduce reference constrained space orbital variation (CSOV) energy decomposition calculations at the B3LYP/aug-cc-pVTZ level. The use of an auxiliary basis set restricted to spherical Gaussian functions facilitates the rotation of the fitted densities of rigid fragments and enables a fast and accurate density fitting evaluation of Coulomb and exchange-repulsion energy, the latter using the overlap model introduced by …
引用总数
200620072008200920102011201220132014201520162017201820192020202120222023202431216141381581713191511161491074
学术搜索中的文章
JP Piquemal, GA Cisneros, P Reinhardt, N Gresh… - The Journal of chemical physics, 2006